2-(4,5-Difluoro-2-nitrophenyl)acetic acid

Introduction

CAS No. :	1000339-22-9	MDL No. :	MFCD09878318
Formula :	C8H5F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKRFZKGJZRUCEG-UHFFFAOYSA-N
M.W :	217.13	Pubchem ID :	46738673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.72
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	1.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.46 mg/ml ; 0.00672 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.377 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.64 mg/ml ; 0.00753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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